chempirical

Glucoraphanin

C12H23NO10S3CAS 21414-41-5437.49 g/mol

Open in Covalent MOL file
SONOSOOOHSOOHOHOHHO
AlcoholEtherOximeSulfideSulfoxide

Properties

Molecular formula
C12H23NO10S3
Molar mass
437.49 g/mol
Exact mass
437.0484 Da
logP
-1.80Crippen estimate
Polar surface area
183.2 Ų
H-bond donors / acceptors
5 / 11
Rotatable bonds
9
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
21414-41-5
SMILES
CS(=O)CCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
GMMLNKINDDUDCF-SISVVIKZSA-N
InChI
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/t7-,9-,10+,11-,12+,25?/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • β-D-Glucopyranose, 1-thio-, 1-[5-(methylsulfinyl)-N-(sulfooxy)pentanimidate]
  • Glucopyranose, 1-thio-, 1-[5-(methylsulfinyl)valerohydroximate] NO-(hydrogen sulfate), β-D-
  • 4-Methylsulfinylbutyl glucosinolate
  • Glucorafanin
  • Sulforaphane glucosinolate

Work with Glucoraphanin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sinigrin3952-98-545 % similar N-Heptyl β-D-thioglucoside85618-20-837 % similar N-Octyl beta-D-thioglucopyranoside85618-21-937 % similar Methyl 1-thio-β-D-galactopyranoside155-30-636 % similar Isopropyl β-D-1-thiogalactopyranoside367-93-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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